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Effects of Noncovalent Interactions on the Impact Sensitivity of HNS-Based Cocrystals: A DFT Study
journal contribution
posted on 2018-12-18, 00:00 authored by Xiao Zhao, Shiliang Huang, Yu Liu, Jinshan Li, Weihua ZhuWe report the crystal
packing, electronic structure, Hirshfeld
surface, Bader’s atoms in molecules (AIM), and independent
gradient model (IGM) for 2,2′,4,4′,6,6′-hexanitrostilbene
(HNS) and HNS-based cocrystals (HNS/4,4′-bipyridine (BP), HNS/trans-1,2-bis(4-pyridyl)ethylene (BPE), and HNS/1,2-bis(4-pyridyl)ethane
(BPA)) to understand how noncovalent interactions affect the impact
sensitivity of the cocrystals. The results indicate that there are
strong C–H···N interactions and π stacking
in the three cocrystals. Among the three cocrystals, HNS/BP has the
strongest intralayer hydrogen bonds and π–π interactions,
which can be responsible for its lowest impact sensitivity. Among
the emerging π–π interactions, the face to face
interaction lying between components is the most important. Therefore,
the strong intralayer hydrogen bonds and face to face π–π
interactions determine the cocrystal explosives to have low impact
sensitivity. Our work may provide useful information for understanding
the safe performance of cocrystal explosives in atomic detail and
broaden the application of supramolecular chemistry in the field of
explosives.